CID 643521

N-ethyl-2-methyl-4-nitroaniline

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CCNC1=C(C=C(C=C1)[N+](=O)[O-])C
InChI
InChI=1S/C9H12N2O2/c1-3-10-9-5-4-8(11(12)13)6-7(9)2/h4-6,10H,3H2,1-2H3
InChIKey
AIZFIOAJOLYZST-UHFFFAOYSA-N
Compound name
N-ethyl-2-methyl-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.08987 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 136.3
[M+Na]+ 203.079088 143.6
[M-H]- 179.082594 140.5
[M+NH4]+ 198.123693 155.7
[M+K]+ 219.053028 137.9
[M+H-H2O]+ 163.087130 135.1
[M+HCOO]- 225.088071 163.1
[M+CH3COO]- 239.103721 179.6
[M+Na-2H]- 201.064536 144.2
[M]+ 180.08932142 135.2
[M]- 180.09041858 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe